5-chloro-6-(1,4-thiazepan-4-yl)pyridine-3-carboxylic acid

C11H13ClN2O2S — CID 61419163

IUPAC5-chloro-6-(1,4-thiazepan-4-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCSCC2)c(Cl)c1
InChIInChI=1S/C11H13ClN2O2S/c12-9-6-8(11(15)16)7-13-10(9)14-2-1-4-17-5-3-14/h6-7H,1-5H2,(H,15,16)
InChIKeyIPCVWPNWCBVBDV-UHFFFAOYSA-N
MW272.76 g/mol
LogP2.38
Rot. Bonds2

About 5-chloro-6-(1,4-thiazepan-4-yl)pyridine-3-carboxylic acid

5-chloro-6-(1,4-thiazepan-4-yl)pyridine-3-carboxylic acid (PubChem CID 61419163) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is 5-chloro-6-(1,4-thiazepan-4-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-(1,4-thiazepan-4-yl)pyridine-3-carboxylic acid
PubChem CID61419163
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC Name5-chloro-6-(1,4-thiazepan-4-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCSCC2)c(Cl)c1
InChIInChI=1S/C11H13ClN2O2S/c12-9-6-8(11(15)16)7-13-10(9)14-2-1-4-17-5-3-14/h6-7H,1-5H2,(H,15,16)
InChIKeyIPCVWPNWCBVBDV-UHFFFAOYSA-N
XLogP2.38
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-6-morpholin-4-ylpyridine-3-carboxylic acid
CID 19869906
5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 43592266
5-chloro-6-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid
CID 65363492
5-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 43590552
5-chloro-6-(4-propylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 55049889
5-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 62775906
(6-amino-5-chloro-3-pyridinyl)-(1,4-thiazepan-4-yl)methanone
CID 55042155
5-chloro-6-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;trihydrochloride
CID 67506869
5-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylic acid;hydrochloride
CID 153354859
5-methyl-6-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 66935695
5-chloro-6-[3-(methylaminomethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 61404189
5-chloro-6-[4-(2-hydroxyethoxy)piperidin-1-yl]pyridine-3-carboxylic acid
CID 82691325

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(1,4-thiazepan-4-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-(1,4-thiazepan-4-yl)pyridine-3-carboxylic acid (CID 61419163) is 5-chloro-6-(1,4-thiazepan-4-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-(1,4-thiazepan-4-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-(1,4-thiazepan-4-yl)pyridine-3-carboxylic acid is O=C(O)c1cnc(N2CCCSCC2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-(1,4-thiazepan-4-yl)pyridine-3-carboxylic acid?
The InChIKey is IPCVWPNWCBVBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S/c12-9-6-8(11(15)16)7-13-10(9)14-2-1-4-17-5-3-14/h6-7H,1-5H2,(H,15,16).
What are the key properties of 5-chloro-6-(1,4-thiazepan-4-yl)pyridine-3-carboxylic acid?
5-chloro-6-(1,4-thiazepan-4-yl)pyridine-3-carboxylic acid has a molecular weight of 272.76 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(1,4-thiazepan-4-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 61419163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).